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Compound Detail

CHEMBL4125781

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C[C@@H]1CN(C(=O)c2cc(C3CCCN3c3cc(F)cc(F)c3)c3nc(N4CCOCC4)cnc3c2)C[C@H](C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4125781
Phase Preclinical
Structure Type MOL
InChI Key ICFUXSFIXHYYTR-ULZZTYQWSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

536.6
MW (Da)
3.91
ALogP
7
HBA
1
HBD
73.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34F2N6O2
MW 536.63
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.18

Activity Summary

Kd 4 meas. best 9.7
IC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Kd 9.7 9.7 0.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.3 8.225 5.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Kd 8.15 8.15 7.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Kd 7.85 7.85 14.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Kd 6.67 6.67 214.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Kd = 0.2 nM 9.7 Binding affinity to wild-type human PIK3Cbeta (P118 to S1070 residues) expressed... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 5.0 nM 8.3 Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphory... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 7.0 nM 8.15 Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphory... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 7.0 nM 8.15 Binding affinity to wild-type human PIK3Cdelta (R108 to Q1044 residues) expresse... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 14.0 nM 7.85 Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expresse... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 214.0 nM 6.67 Binding affinity to wild-type human PIK3Cgamma (S144 to A1102 residues) expresse... 28835784

Literature References

PubMed DOI Target Context # Activities
28835784 10.1021/acsmedchemlett.7b00254 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 3
28835784 10.1021/acsmedchemlett.7b00254 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
28835784 10.1021/acsmedchemlett.7b00254 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
28835784 10.1021/acsmedchemlett.7b00254 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28835784 10.1021/acsmedchemlett.7b00254 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine